N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 787415
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: C1(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)C1(CC1)c1ccccc1F)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H24FN3O/c1-18(2,3)16-11-13(21-22-16)12-23(4)17(24)19(9-10-19)14-7-5-6-8-15(14)20/h5-8,11H,9-10,12H2,1-4H3,(H,21,22)
• InChIKey: BIJDQRRZDLAYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-fluorophenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.413516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.908383
• LogD (pH = 7.4): 3.908938
• Log P: 3.908945
• 摩尔折射率: 92.9423 cm^3
• 极化性: 35.196213 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5